Crystallography Open Database

Information card for entry 1513327

Preview

Coordinates	1513327.cif
Original IUCr paper	HTML

Structure parameters

Formula	C5 H10 O
Calculated formula	C5 H10 O
SMILES	OC1CCCC1
Title of publication	High-pressure polymorphism of cyclopentanol (C5H10O): the structure of cyclopentanol phase-V at 1.5 GPa
Authors of publication	Moggach, S. A.; Allan, D. R.; Lozano-Casal, P.; Parsons, S.
Journal of publication	Journal of Synchrotron Radiation
Year of publication	2005
Journal volume	12
Journal issue	5
Pages of publication	590 - 597
a	17.882 ± 0.003 Å
b	5.4573 ± 0.0003 Å
c	9.6817 ± 0.0014 Å
α	90°
β	104.699 ± 0.008°
γ	90°
Cell volume	913.9 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections	0.1278
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.9318
Diffraction radiation wavelength	0.6777 Å
Diffraction radiation type	synchrotronradiation
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513327.cif
99301	2014-01-30	cif/ Adding structures of 1513327 via cif-deposit CGI script.	1513327.cif